N-(4-methoxy-2-methylphenyl)-3-{1-[2-(4-methylphenoxy)acetyl]piperidin-3-yl}propanamide

• ChemBase ID: 444059
• Molecular Formular: C25H32N2O4
• Molecular Mass: 424.53258
• Monoisotopic Mass: 424.23620751
• SMILES: N1(C(=O)COc2ccc(cc2)C)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C25H32N2O4/c1-18-6-9-21(10-7-18)31-17-25(29)27-14-4-5-20(16-27)8-13-24(28)26-23-12-11-22(30-3)15-19(23)2/h6-7,9-12,15,20H,4-5,8,13-14,16-17H2,1-3H3,(H,26,28)
• InChIKey: LLSVLTIQTCIOCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxy-2-methylphenyl)-3-{1-[2-(4-methylphenoxy)acetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(4-methoxy-2-methylphenyl)-3-{1-[2-(4-methylphenoxy)acetyl]piperidin-3-yl}propanamide
• Synonyms: N-(4-methoxy-2-methylphenyl)-3-{1-[(4-methylphenoxy)acetyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.97731
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.021675
• LogD (pH = 7.4): 4.021675
• Log P: 4.021675
• Molar Refractivity: 122.5253 cm^3
• Polarizability: 46.737446 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.58
• LOG S: -5.39
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7